4-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 606391
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1)C1CCCC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)C1CCCC1)(O)C
• InChI: InChI=1S/C21H34N2O/c1-21(2,24)12-11-18-7-9-19(10-8-18)17-22-13-15-23(16-14-22)20-5-3-4-6-20/h7-10,20,24H,3-6,11-17H2,1-2H3
• InChIKey: ULTSSRXNTWUQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(4-cyclopentyl-1-piperazinyl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.498446
• LogD (pH = 7.4): 2.0024676
• Log P: 3.7794957
• 摩尔折射率: 102.2929 cm^3
• 极化性: 40.12499 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6